(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide

C24H29ClF2N4O2S — CID 174228901

About (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide

(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide (PubChem CID 174228901) has the molecular formula C24H29ClF2N4O2S and a molecular weight of 511.04 g/mol. Its IUPAC name is (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide
• PubChem CID: 174228901
• Molecular Formula: C24H29ClF2N4O2S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.17
• IUPAC Name: (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide
• SMILES: Cc1ncc(Cl)cc1N[C@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CC2(F)F)s1
• InChI: InChI=1S/C24H29ClF2N4O2S/c1-14-18(10-17(25)12-28-14)29-15(2)20-7-8-22(34-20)31(13-32)19(9-16-5-3-4-6-16)23(33)30-21-11-24(21,26)27/h7-8,10,12-13,15-16,19,21,29H,3-6,9,11H2,1-2H3,(H,30,33)/t15-,19+,21?/m1/s1
• InChIKey: MFURNRBMUBAQDS-GAKLZJQJSA-N
• XLogP: 5.71
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide?

The IUPAC name of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide (CID 174228901) is (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide.

What is the SMILES notation for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide?

The canonical SMILES for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide is Cc1ncc(Cl)cc1N[C@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CC2(F)F)s1.

What is the InChIKey of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide?

The InChIKey is MFURNRBMUBAQDS-GAKLZJQJSA-N. The full InChI is InChI=1S/C24H29ClF2N4O2S/c1-14-18(10-17(25)12-28-14)29-15(2)20-7-8-22(34-20)31(13-32)19(9-16-5-3-4-6-16)23(33)30-21-11-24(21,26)27/h7-8,10,12-13,15-16,19,21,29H,3-6,9,11H2,1-2H3,(H,30,33)/t15-,19+,21?/m1/s1.

What are the key properties of (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide?

(2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide has a molecular weight of 511.04 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(2,2-difluorocyclopropyl)propanamide is sourced from PubChem (CID 174228901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).